1-methyl-1H-pyrrole

• ChemBase编号: 89487
• 分子式: C5H7N
• 平均质量: 81.11578
• 单一同位素质量: 81.05784923
• SMILES: n1(cccc1)C
• Canonical SMILES: Cn1cccc1
• InChI: InChI=1S/C5H7N/c1-6-4-2-3-5-6/h2-5H,1H3
• InChIKey: OXHNLMTVIGZXSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-1H-pyrrole
• IUPAC传统名: N-methylpyrrole
• 别名: N-甲基吡咯; N-甲基吡咯; 1-甲基吡咯; N-Methylpyrrole; N-Methylpyrrole; 1-Methylpyrrole; 1-Methyl-1H-pyrrole

登记号

• CAS号: 96-54-8
• EC号: 202-513-7
• MDL号: MFCD00005345
• Beilstein号: 104181
• PubChem SID: 24902047; 162076367; 24897193
• PubChem CID: 7304
• Flavis Number: 14.023

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 1.276806
• LogD (pH = 7.4): 1.276806
• Log P: 1.276806
• 摩尔折射率: 25.7135 cm^3
• 极化性: 9.80673 Å^3
• 极化表面积: 4.93 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: -57 °C(lit.); -57°C; -57°C
• 沸点: 112-113 °C(lit.); 112-113°C; 112-113°C
• 闪点: 15°C(59°F); 16 °C; 16°C; 60.8 °F
• 密度: 0.91; 0.912; 0.914 g/mL at 25 °C(lit.)
• 折射率: 1.4880
• 蒸汽压: 15 mmHg ( 20.2 °C)
• 蒸汽密度: 2.8 (vs air)
• 感官: woody; herbaceous; smoky

安全信息

• 保存注意事项: Highly Flammable/Irritant
• RTECS编号: UX9640000
• 欧盟危险性物质标志: 易燃性(Flammable) (F); X; 刺激性(Irritant) (Xi)
• 联合国危险货物编号: 1993; UN1993
• 德国WGK号: 3
• 联合国危险货物等级: 3
• 联合国危险货物包装类别(PG): 2; II
• 危险公开号: 11-22-36/37/38; 11-36/37/38
• 安全公开号: 16-26-36; 9-16-23-26-33-36/37
• TSCA收录: 是
• GHS危险品标识: GHS02; GHS06; GHS07
• GHS警示词: Danger
• 爆炸极限: 6 %
• GHS危险声明: H225-H301-H315-H319-H335; H225-H315-H319-H335
• GHS警示性声明: P210-P261-P305 + P351 + P338; P210-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 2

产品相关信息

• 纯度: ≥99%; 98%; 99%
• 级别: NI
• Empirical Formula (Hill Notation): C5H7N

详细说明

Sigma Aldrich - M78801

包装
100, 500 mL in glass bottle

Sigma Aldrich - W509973

包装
1 kg in glass bottle
1 sample in glass bottle
250 g in glass bottle
5 kg in poly drum

参考文献

• Reaction of benzenoid aromatics with lactones under Friedel-Crafts conditions normally results in alkylation. With 1-methylpyrrole and - or δ-lactones in the presence of AlCl₃, acylation at the 2-position predominates: Tetrahedron Lett., 36, 6739 (1995).
• Lithiation occurs at the 2-position. Excess n-BuLi in the presence of TMEDA leads to 2,5-dimetallation: J. Chem. Soc. Perkin I, 887 (1977).